MMsINC Database Search


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MMsINC code: MMs01888856

Type: Neutral
Formula: C₂₀H₁₆O₃

SMILES:

O(C)c1ccccc1\C=C\C(=O)c1ccc2c(cccc2)c1O

InChI:

InChI=1/C20H16O3/c1-23-19-9-5-3-7-15(19)11-13-18(21)17-12-10-14-6-2-4-8-16(14)20(17)22/h2-13,22H,1H3/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.601 kcal/mol

Physical Properties
Molecular Weight: 304.345 g/mol	logS: -5.52982	SlogP: 4.4501	Reactive groups: 1

Topological Properties
Globularity: 0.00277916	Sterimol/B1: 2.3681	Sterimol/B2: 2.38069	Sterimol/B3: 2.57507
Sterimol/B4: 7.16052	Sterimol/L: 17.2113

Surface and Volume Properties
Accessible surface: 565.953	Positive charged surface: 324.698	Negative charged surface: 229.6	Volume: 298.75
Hydrophobic surface: 496.993	Hydrophilic surface: 68.96

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.